(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

C28H35F3N4O4 — CID 138672719

About (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 138672719) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 138672719
• Molecular Formula: C28H35F3N4O4
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.26
• IUPAC Name: (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)CC4C(N)=O)cc3)nc2)CC1)C(F)(F)F
• InChI: InChI=1S/C28H35F3N4O4/c1-27(2,28(29,30)31)17-34-11-9-18(10-12-34)16-39-22-7-8-23(33-14-22)19-3-5-20(6-4-19)26(38)35-15-21(36)13-24(35)25(32)37/h3-8,14,18,21,24,36H,9-13,15-17H2,1-2H3,(H2,32,37)/t21-,24?/m1/s1
• InChIKey: QCYDFBFZQKKXEQ-CILPGNKCSA-N
• XLogP: 3.49
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 138672719) is (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is CC(C)(CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)CC4C(N)=O)cc3)nc2)CC1)C(F)(F)F.

What is the InChIKey of (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is QCYDFBFZQKKXEQ-CILPGNKCSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-27(2,28(29,30)31)17-34-11-9-18(10-12-34)16-39-22-7-8-23(33-14-22)19-3-5-20(6-4-19)26(38)35-15-21(36)13-24(35)25(32)37/h3-8,14,18,21,24,36H,9-13,15-17H2,1-2H3,(H2,32,37)/t21-,24?/m1/s1.

What are the key properties of (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138672719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).